Auto equil #89
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Auto equil #89
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This adds the option to use detectEquilibration from the timeseries module to detect the equilibrated region of the windows automatically. It modifies the uncorrelate function to do this. When using the option, it is still possible to specify how much to discard at the beginning with the '-s' flag, but the time specified ends up being only a lower-bound equilibration time in this case. At the moment I made it incompatible with the '-f' flag for the time-reverse plots as I imagine it would result in something different from what the plots were intended to be.
I ran it on a couple of different sets of xvg files from gromacs and had no issues, however, considering I am not that familiar with the code, it is probably worth double checking it works indeed as you would expect and does not interfere with anything else...